3-[4-(benzenesulfonyl)phenyl]-N-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C21H14BrN5O2S2 — CID 50906703

IUPAC3-[4-(benzenesulfonyl)phenyl]-N-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESO=S(=O)(c1ccccc1)c1ccc(-c2nnc3sc(Nc4ccc(Br)cc4)nn23)cc1
InChIInChI=1S/C21H14BrN5O2S2/c22-15-8-10-16(11-9-15)23-20-26-27-19(24-25-21(27)30-20)14-6-12-18(13-7-14)31(28,29)17-4-2-1-3-5-17/h1-13H,(H,23,26)
InChIKeyGKBCHFYFLZXKDV-UHFFFAOYSA-N
MW512.41 g/mol
LogP5.19
Rot. Bonds5

About 3-[4-(benzenesulfonyl)phenyl]-N-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

3-[4-(benzenesulfonyl)phenyl]-N-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 50906703) has the molecular formula C21H14BrN5O2S2 and a molecular weight of 512.41 g/mol. Its IUPAC name is 3-[4-(benzenesulfonyl)phenyl]-N-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound Name3-[4-(benzenesulfonyl)phenyl]-N-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID50906703
Molecular FormulaC21H14BrN5O2S2
Molecular Weight512.41 g/mol
Exact Mass510.98
IUPAC Name3-[4-(benzenesulfonyl)phenyl]-N-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESO=S(=O)(c1ccccc1)c1ccc(-c2nnc3sc(Nc4ccc(Br)cc4)nn23)cc1
InChIInChI=1S/C21H14BrN5O2S2/c22-15-8-10-16(11-9-15)23-20-26-27-19(24-25-21(27)30-20)14-6-12-18(13-7-14)31(28,29)17-4-2-1-3-5-17/h1-13H,(H,23,26)
InChIKeyGKBCHFYFLZXKDV-UHFFFAOYSA-N
XLogP5.19
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.41
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfonyl)phenyl]-N-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of 3-[4-(benzenesulfonyl)phenyl]-N-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 50906703) is 3-[4-(benzenesulfonyl)phenyl]-N-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for 3-[4-(benzenesulfonyl)phenyl]-N-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for 3-[4-(benzenesulfonyl)phenyl]-N-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is O=S(=O)(c1ccccc1)c1ccc(-c2nnc3sc(Nc4ccc(Br)cc4)nn23)cc1.
What is the InChIKey of 3-[4-(benzenesulfonyl)phenyl]-N-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is GKBCHFYFLZXKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN5O2S2/c22-15-8-10-16(11-9-15)23-20-26-27-19(24-25-21(27)30-20)14-6-12-18(13-7-14)31(28,29)17-4-2-1-3-5-17/h1-13H,(H,23,26).
What are the key properties of 3-[4-(benzenesulfonyl)phenyl]-N-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
3-[4-(benzenesulfonyl)phenyl]-N-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 512.41 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonyl)phenyl]-N-(4-bromophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 50906703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).